N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide

C25H28Cl2FN3O4S — CID 118120752

IUPACN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C25H28Cl2FN3O4S/c26-22-5-2-16(11-23(22)27)10-19-15-30(8-9-35-19)14-18-12-24(28)21(13-20(18)17-3-4-17)25(32)29-36(33,34)31-6-1-7-31/h2,5,11-13,17,19H,1,3-4,6-10,14-15H2,(H,29,32)/t19-/m1/s1
InChIKeyNEWRVLYCADPFOU-LJQANCHMSA-N
MW556.49 g/mol
LogP4.13
Rot. Bonds8

About N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide

N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide (PubChem CID 118120752) has the molecular formula C25H28Cl2FN3O4S and a molecular weight of 556.49 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide
PubChem CID118120752
Molecular FormulaC25H28Cl2FN3O4S
Molecular Weight556.49 g/mol
Exact Mass555.12
IUPAC NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C25H28Cl2FN3O4S/c26-22-5-2-16(11-23(22)27)10-19-15-30(8-9-35-19)14-18-12-24(28)21(13-20(18)17-3-4-17)25(32)29-36(33,34)31-6-1-7-31/h2,5,11-13,17,19H,1,3-4,6-10,14-15H2,(H,29,32)/t19-/m1/s1
InChIKeyNEWRVLYCADPFOU-LJQANCHMSA-N
XLogP4.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide (CID 118120752) is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(Cl)c(Cl)c3)C2)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide?
The InChIKey is NEWRVLYCADPFOU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O4S/c26-22-5-2-16(11-23(22)27)10-19-15-30(8-9-35-19)14-18-12-24(28)21(13-20(18)17-3-4-17)25(32)29-36(33,34)31-6-1-7-31/h2,5,11-13,17,19H,1,3-4,6-10,14-15H2,(H,29,32)/t19-/m1/s1.
What are the key properties of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide has a molecular weight of 556.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[(2R)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118120752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).